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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL489961
CHEMBL489961
Compound Name TRIGONELLINE HYDROCHLORIDE
ChEMBL Synonyms Trigonelline | Trigonelline HCl | Trigonelline Hydrochloride
Max Phase 0
Trade Names
Molecular Formula C7H8ClNO2

Additional synonyms for CHEMBL489961 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cl.C[n+]1cccc(c1)C(=O)[O-]
Standard InChI InChI=1S/C7H7NO2.ClH/c1-8-4-2-3-6(5-8)7(9)10;/h2-5H,1H3;1H
Standard InChI Key TZSYLWAXZMNUJB-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL489961

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
137.1 137.0477 -0.41 1 44.01 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 0 0 3 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.04 - -2.82 -2.22 1 10 0.49

Structural Alerts

There are 2 structural alerts for CHEMBL489961. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:TZSYLWAXZMNUJB-UHFFFAOYSA-N
PubChem SID: 93576930
Wikipedia Trigonelline

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL489961



ACToR 6138-41-6
eMolecules 1939091 532742
FDA SRS 89A86B74I9
Mcule MCULE-3607042354
MolPort MolPort-001-817-621 MolPort-019-999-355
PubChem 6419886 134606
PubChem: Thomson Pharma 58088298 15195056
SureChEMBL SCHEMBL468365

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/TZSYLWAXZMNUJB-UHFFFAOYSA-N spacer
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